GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-41-p1-boh3 9b-cptjohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2124
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H65BO4P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3228.35927591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8207 7.2034 -2.6856 7.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.3704 -398.1309 -388.3372 1.4887 -0.2347 10.1526

JOB |

Energies

Energy Value Units
SCF Done: -3228.35927591 Eh
Zero-point correction 1.049077 Eh
Thermal correction to Energy 1.111122 Eh
Thermal correction to Enthalpy 1.112066 Eh
Thermal correction to Gibbs Free Energy 0.949620 Eh
Sum of electronic and zero-point Energies -3227.310199 Eh
Sum of electronic and thermal Energies -3227.248154 Eh
Sum of electronic and thermal Enthalpies -3227.247210 Eh
Sum of electronic and thermal Free Energies -3227.409656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8208 7.2034 -2.6856 7.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.3703 -398.1312 -388.3372 1.4889 -0.2347 10.1525

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